benzotriazol-1-yl 4-[5-[4-[4-(3-methoxypropoxy)phenyl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate

C31H25N5O4S — CID 20655250

IUPACbenzotriazol-1-yl 4-[5-[4-[4-(3-methoxypropoxy)phenyl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate
SMILESCOCCCOc1ccc(-c2ccc(-c3nnc(-c4ccc(C(=O)On5nnc6ccccc65)cc4)s3)cc2)cc1
InChIInChI=1S/C31H25N5O4S/c1-38-19-4-20-39-26-17-15-22(16-18-26)21-7-9-23(10-8-21)29-33-34-30(41-29)24-11-13-25(14-12-24)31(37)40-36-28-6-3-2-5-27(28)32-35-36/h2-3,5-18H,4,19-20H2,1H3
InChIKeyLIPZBPQJJMBIRF-UHFFFAOYSA-N
MW563.64 g/mol
LogP5.97
Rot. Bonds10

About benzotriazol-1-yl 4-[5-[4-[4-(3-methoxypropoxy)phenyl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate

benzotriazol-1-yl 4-[5-[4-[4-(3-methoxypropoxy)phenyl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate (PubChem CID 20655250) has the molecular formula C31H25N5O4S and a molecular weight of 563.64 g/mol. Its IUPAC name is benzotriazol-1-yl 4-[5-[4-[4-(3-methoxypropoxy)phenyl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate.

Molecular Properties

Compound Namebenzotriazol-1-yl 4-[5-[4-[4-(3-methoxypropoxy)phenyl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate
PubChem CID20655250
Molecular FormulaC31H25N5O4S
Molecular Weight563.64 g/mol
Exact Mass563.16
IUPAC Namebenzotriazol-1-yl 4-[5-[4-[4-(3-methoxypropoxy)phenyl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate
SMILESCOCCCOc1ccc(-c2ccc(-c3nnc(-c4ccc(C(=O)On5nnc6ccccc65)cc4)s3)cc2)cc1
InChIInChI=1S/C31H25N5O4S/c1-38-19-4-20-39-26-17-15-22(16-18-26)21-7-9-23(10-8-21)29-33-34-30(41-29)24-11-13-25(14-12-24)31(37)40-36-28-6-3-2-5-27(28)32-35-36/h2-3,5-18H,4,19-20H2,1H3
InChIKeyLIPZBPQJJMBIRF-UHFFFAOYSA-N
XLogP5.97
TPSA101.25 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.64
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'ester_of_HOBT', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-yl 4-[5-[4-[4-(3-methoxypropoxy)phenyl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate?
The IUPAC name of benzotriazol-1-yl 4-[5-[4-[4-(3-methoxypropoxy)phenyl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate (CID 20655250) is benzotriazol-1-yl 4-[5-[4-[4-(3-methoxypropoxy)phenyl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate.
What is the SMILES notation for benzotriazol-1-yl 4-[5-[4-[4-(3-methoxypropoxy)phenyl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate?
The canonical SMILES for benzotriazol-1-yl 4-[5-[4-[4-(3-methoxypropoxy)phenyl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate is COCCCOc1ccc(-c2ccc(-c3nnc(-c4ccc(C(=O)On5nnc6ccccc65)cc4)s3)cc2)cc1.
What is the InChIKey of benzotriazol-1-yl 4-[5-[4-[4-(3-methoxypropoxy)phenyl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate?
The InChIKey is LIPZBPQJJMBIRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N5O4S/c1-38-19-4-20-39-26-17-15-22(16-18-26)21-7-9-23(10-8-21)29-33-34-30(41-29)24-11-13-25(14-12-24)31(37)40-36-28-6-3-2-5-27(28)32-35-36/h2-3,5-18H,4,19-20H2,1H3.
What are the key properties of benzotriazol-1-yl 4-[5-[4-[4-(3-methoxypropoxy)phenyl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate?
benzotriazol-1-yl 4-[5-[4-[4-(3-methoxypropoxy)phenyl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate has a molecular weight of 563.64 g/mol, XLogP of 5.97, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-yl 4-[5-[4-[4-(3-methoxypropoxy)phenyl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate is sourced from PubChem (CID 20655250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).